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Job 0316712b-e7ed-4163-af3c-e38b7625d1f6

Job Information

Name
CNEr2
MLP
Allegro-OAM-L
Space group
Pmm2 (25)
Materials Project
unnamed_structure
Status
Completed
Worker
sc029-2896265
Created
20260729 21:12:41
Updated
20261015 15:08:41

Melting Temperature

uMLIP: 2998 +/- 107 K
PBE-corrected MT: 646 ± 240 K unreliable
R2SCAN-corrected MT: 1093 ± 304 K unreliable
Reported uncertainties are propagated standard errors from the solid/liquid enthalpy sampling and the uncorrected melting-temperature uncertainty.
The fit figure below shows the trajectory counts at each temperature and the MPFit result.

Melting Temperature Fit

Download MPFit Figure
MPFit

Melting Thermodynamics

Method / sample set ΔH ΔS estimate
uMLIP (PBE sample set)
0.278025 ± 0.0503 eV/atom
26.8253 ± 4.85 kJ/mol of atoms
9.27705e-05 ± 1.71e-05 eV/(atom K)
8.95099 ± 1.65 J/(mol of atoms K)
PBE
0.0599012 ± 0.0321 eV/atom
5.77958 ± 3.1 kJ/mol of atoms
Inherited from matched uMLIP estimate
8.95099 ± 1.65 J/(mol of atoms K)
uMLIP (R2SCAN sample set)
0.278025 ± 0.0503 eV/atom
26.8253 ± 4.85 kJ/mol of atoms
9.27705e-05 ± 1.71e-05 eV/(atom K)
8.95099 ± 1.65 J/(mol of atoms K)
R2SCAN
0.101442 ± 0.0408 eV/atom
9.78767 ± 3.94 kJ/mol of atoms
Inherited from matched uMLIP estimate
8.95099 ± 1.65 J/(mol of atoms K)

ΔH is the liquid-minus-solid value reported by the existing correction workflow. Each uMLIP row uses the sample set matched to that DFT method. Uncertainties are standard errors; — means unavailable.

ΔS is estimated as ΔHuMLIP/Tm,uMLIP. Its propagated uncertainty assumes these two quantities are independent. The current PBE/R2SCAN correction inherits this entropy estimate; it is not an independently calculated DFT entropy.

Reported heat-capacity estimates

Sample set Cp,solid Cp,liquid
uMLIP (PBE sample set)
— J/(mol of atoms K)
— eV/(atom K)
— J/(mol of atoms K)
— eV/(atom K)
uMLIP (R2SCAN sample set)
— J/(mol of atoms K)
— eV/(atom K)
— J/(mol of atoms K)
— eV/(atom K)

Values reported in SLUSCHI.out by the correction workflow. These are uMLIP potential-energy–temperature slopes for the PBE/R2SCAN sample sets, not full thermodynamic heat capacities or independent DFT heat capacities. The workflow may substitute the other phase's slope when one is unavailable. Uncertainties are not reported; — means unavailable.

uMLIP volumes at melting

Vsolid [ų/atom] Vliquid [ų/atom] ΔV [ų/atom]
— — —
SLUSCHI Output
Download SLUSCHI.out 
=======================================================================================================
Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces (SLUSCHI)
Developed and maintained by Qi-Jun Hong, with early research support from Axel van de Walle (2014-2020)
=======================================================================================================
Generating solid with radius = 11
*** Generate a supercell from the current unitcell ***
The supercell is:
   0.0000000000000000        0.0000000000000000       -9.4257320000000000     
   0.0000000000000000        9.4257320000000000        0.0000000000000000     
   9.4257320000000000        0.0000000000000000        0.0000000000000000     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
     9.426     9.426     9.426    90.000    90.000    90.000
In UNIT-cell, number of atoms:   16   16   32 total:    64
Inverse Matrix is:
   0.0000000000000000       -0.0000000000000000       0.10609255599459012     
   0.0000000000000000       0.10609255599459012       -0.0000000000000000     
 -0.10609255599459012        0.0000000000000000        0.0000000000000000     
In SUPER-cell, number of atoms:   16   16   32 total:   64
POSCAR_STRCT atoms = 64
Accepted radius = 11 with 64 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/0316712b-e7ed-4163-af3c-e38b7625d1f6/C16N16Er32/Dir_lammps
['C', 'N', 'Er']
elements: ['C', 'N', 'Er']
counts: [16, 16, 32]
solid atom IDs: 1:64
liquid atom IDs: 65:128
Original Tm = 1000.0
New temp      = 500
New temp_end  = 2000
500, 2000, 1
Adaptive temp step = 500
500
Start running job (temp, id) 500 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 45840.571700
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 7836.098490
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = -25765.755800
Step reduced to 0.005
New scale = 1.0150000000000001
==============================
Iteration 4
Current scale = 1.0150000000000001
Pressure = -10051.498450
New scale = 1.0100000000000002
==============================
Iteration 5
Current scale = 1.0100000000000002
Pressure = 7848.247160
Step reduced to 0.0025
New scale = 1.0125000000000002
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0125000000000002
==============================
Iteration 1
Current scale = 1.0125000000000002
Pressure = 29193.652000
New scale = 1.0225000000000002
==============================
Iteration 2
Current scale = 1.0225000000000002
Pressure = 1875.482687
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0225000000000002
==============================
Iteration 1
Current scale = 1.0225000000000002
Pressure = 28063.514500
New scale = 1.0325000000000002
==============================
Iteration 2
Current scale = 1.0325000000000002
Pressure = 5620.597847
New scale = 1.0425000000000002
==============================
Iteration 3
Current scale = 1.0425000000000002
Pressure = -16632.618330
Step reduced to 0.005
New scale = 1.0375000000000003
==============================
Iteration 4
Current scale = 1.0375000000000003
Pressure = -17460.716050
New scale = 1.0325000000000004
==============================
Iteration 5
Current scale = 1.0325000000000004
Pressure = -7797.028822
New scale = 1.0275000000000005
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0275000000000005
==============================
Iteration 1
Current scale = 1.0275000000000005
Pressure = 60008.789300
New scale = 1.0375000000000005
==============================
Iteration 2
Current scale = 1.0375000000000005
Pressure = 24836.689400
New scale = 1.0475000000000005
==============================
Iteration 3
Current scale = 1.0475000000000005
Pressure = 13740.547900
New scale = 1.0575000000000006
==============================
Iteration 4
Current scale = 1.0575000000000006
Pressure = -10059.706480
Step reduced to 0.005
New scale = 1.0525000000000007
==============================
Iteration 5
Current scale = 1.0525000000000007
Pressure = -13.568700
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/0316712b-e7ed-4163-af3c-e38b7625d1f6/C16N16Er32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0316712b-e7ed-4163-af3c-e38b7625d1f6/C16N16Er32/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 0
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2044.93 K
Uncertainty = 6634.22 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6622.3188984871877
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2800.0 K
2800, 2800, 1
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1000 ...
Using closest available scale or default: 1.0525000000000007
==============================
Iteration 1
Current scale = 1.0525000000000007
Pressure = 21211.715300
New scale = 1.0625000000000007
==============================
Iteration 2
Current scale = 1.0625000000000007
Pressure = 13015.894710
New scale = 1.0725000000000007
==============================
Iteration 3
Current scale = 1.0725000000000007
Pressure = -959.193690
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/0316712b-e7ed-4163-af3c-e38b7625d1f6/C16N16Er32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0316712b-e7ed-4163-af3c-e38b7625d1f6/C16N16Er32/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 0
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
    2800 |        1 |        0 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2859.99 K
Uncertainty = 9726.70 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9749.6270097987999
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3600.0 K
3600, 3600, 1
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1000 ...
Using closest available scale or default: 1.0725000000000007
==============================
Iteration 1
Current scale = 1.0725000000000007
Pressure = 12837.767320
New scale = 1.0825000000000007
==============================
Iteration 2
Current scale = 1.0825000000000007
Pressure = 14429.223100
New scale = 1.0925000000000007
==============================
Iteration 3
Current scale = 1.0925000000000007
Pressure = -1944.210890
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/0316712b-e7ed-4163-af3c-e38b7625d1f6/C16N16Er32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0316712b-e7ed-4163-af3c-e38b7625d1f6/C16N16Er32/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 1
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
    2800 |        1 |        0 |        1
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2891.45 K
Uncertainty = 14295.78 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14283.821699575945
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3200.0000000000000 K
3200, 3200, 1
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1000 ...
Using closest available scale or default: 1.0725000000000007
==============================
Iteration 1
Current scale = 1.0725000000000007
Pressure = 11670.907979
New scale = 1.0825000000000007
==============================
Iteration 2
Current scale = 1.0825000000000007
Pressure = 695.459210
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/0316712b-e7ed-4163-af3c-e38b7625d1f6/C16N16Er32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0316712b-e7ed-4163-af3c-e38b7625d1f6/C16N16Er32/Dir_lammps/summary.out
Collected 7 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 2
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
    2800 |        1 |        0 |        1
    3200 |        0 |        1 |        1
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2889.21 K
Uncertainty = 14361.92 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2889.2136659999996 14420.555809748532
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 0 1 1
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.0725000000000007
==============================
Iteration 1
Current scale = 1.0725000000000007
Pressure = 7534.947480
New scale = 1.0825000000000007
==============================
Iteration 2
Current scale = 1.0825000000000007
Pressure = -10942.279588
Step reduced to 0.005
New scale = 1.0775000000000008
==============================
Iteration 3
Current scale = 1.0775000000000008
Pressure = -4629.975024
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0775000000000008
==============================
Iteration 1
Current scale = 1.0775000000000008
Pressure = -5979.782260
Step reduced to 0.005
New scale = 1.072500000000001
==============================
Iteration 2
Current scale = 1.072500000000001
Pressure = 6363.738200
Step reduced to 0.0025
New scale = 1.0750000000000008
==============================
Iteration 3
Current scale = 1.0750000000000008
Pressure = 4219.889630
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0750000000000008
==============================
Iteration 1
Current scale = 1.0750000000000008
Pressure = -2515.306380
Converged!
Now running full trajectory...
Completed!
==============================
3200, 3200, 4
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1100 ...
Using scale from current temperature folder: 1.0825000000000007
==============================
Iteration 1
Current scale = 1.0825000000000007
Pressure = 7047.828950
New scale = 1.0925000000000007
==============================
Iteration 2
Current scale = 1.0925000000000007
Pressure = -2258.336360
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0925000000000007
==============================
Iteration 1
Current scale = 1.0925000000000007
Pressure = 449.328279
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0925000000000007
==============================
Iteration 1
Current scale = 1.0925000000000007
Pressure = -1697.040561
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/0316712b-e7ed-4163-af3c-e38b7625d1f6/C16N16Er32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0316712b-e7ed-4163-af3c-e38b7625d1f6/C16N16Er32/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 5
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
    2800 |        4 |        0 |        4
    3200 |        0 |        4 |        4
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2997.64 K
Uncertainty = 106.70 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2997.8563428517687 106.99778478764524
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3200 0 4 4
3600 0 1 1
 current fit
           1   2997.8563428517687        106.99778478764524     
 possibilities:
 current fit
           0   2997.8563428517687        106.99778478764524     
 possibilities:
MP accuracy achieved. Stopping code...
summary.out
======================================================================================================================================================
folder  poteng [eV/atom]  kineng [eV/atom]  temp [K]     volume [Ang^3/atom]  press [bar]    energy_slope  energy_dir  diffusion [cm^2/s]  spg   
------  ----------------  ----------------  -----------  -------------------  -------------  ------------  ----------  ------------------  ------
1000/1  -7.449561         0.128230          999.843689   15.861757            4499.323717    -0.00000033   down        2.200e-09           P1 (1)
1500/1  -7.406157         0.192488          1500.879955  16.263023            -2992.026201   -0.00000202   down        2.660e-08           P1 (1)
2000/1  -7.266685         0.258413          2014.912045  17.151695            -3843.150410   -0.00000610   down        8.260e-08           P1 (1)
2800/1  -7.160579         0.364356          2840.973310  18.004038            -7965.360167   -0.00001175   down        6.780e-07           P1 (1)
2800/2  -7.120654         0.358031          2791.661910  18.027634            -3718.829310   -0.00000570   down        2.180e-07           P1 (1)
2800/3  -7.064105         0.362263          2824.658470  18.769665            -18806.784560  -0.00001131   down        4.870e-07           P1 (1)
2800/4  -7.080938         0.347582          2710.185680  18.252024            -2968.040527   -0.00000489   down        1.320e-06           P1 (1)
3200/1  -6.939158         0.414634          3233.008410  19.269294            -3281.384090   0.00000463    up          6.150e-06           P1 (1)
3200/2  -6.794920         0.408719          3186.885565  19.805064            13797.297346   0.00000795    up          4.460e-05           P1 (1)
3200/3  -6.797274         0.405845          3164.473685  20.128836            13057.805384   0.00000535    up          3.400e-05           P1 (1)
3200/4  -6.781522         0.412637          3217.435085  19.888604            9179.417772    0.00001916    up          6.010e-05           P1 (1)
3600/1  -6.689744         0.454212          3541.604285  20.488590            7939.034849    0.00000616    up          7.300e-05           P1 (1)
500/1   -7.514081         0.064769          505.021424   15.389591            138.584749     -0.00000010   down        2.000e-09           P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/0316712b-e7ed-4163-af3c-e38b7625d1f6/C16N16Er32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0316712b-e7ed-4163-af3c-e38b7625d1f6/C16N16Er32/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 5
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
    2800 |        4 |        0 |        4
    3200 |        0 |        4 |        4
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2996.91 K
Uncertainty = 106.60 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/0316712b-e7ed-4163-af3c-e38b7625d1f6/C16N16Er32/Dir_lammps/cost_table.out
Collected 49 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 13
Total log files (incl. subruns)  = 49
Total wall time                 = 4:09:05
Total seconds                  = 14945
Total GPU hours                = 4.15
====================================

=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 2996.910245918357
STD_LMP = 106.5984359227316
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -7.10539461
  PBE_energy_eV_per_atom = -8.55983683
  N_solid_PBE = 4
  SEM_lammps_solid_PBE = 1.01784817e-02 eV/atom
  SEM_PBE_solid = 6.63500835e-03 eV/atom
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -6.82736986
  PBE_energy_eV_per_atom = -8.49993568
  N_liquid_PBE = 4
  SEM_lammps_liquid_PBE = 4.92276605e-02 eV/atom
  SEM_PBE_liquid = 3.14472903e-02 eV/atom
DH_LMP_raw_PBE = 0.27802475 eV/atom
DH_LMP_PBE = 0.27802475 eV/atom
DH_PBE = 0.05990115 eV/atom
STD_DH_LMP_PBE = 5.02689173e-02 eV/atom
STD_DH_PBE = 3.21396236e-02 eV/atom
COV_DH_PBE_LMP = 1.52754253e-03 (eV/atom)^2
DH_raw_PBE = 0.05990115 eV/atom
MT_PBE = 645.69204154 K
STD_PBE = 240.20423753 K

=== R2SCAN correction ===
N rows with R2SCAN energy = 8
MT_LMP = 2996.910245918357
STD_LMP = 106.5984359227316
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -7.10539461
  R2SCAN_energy_eV_per_atom = -23.83201485
  N_solid_R2SCAN = 4
  SEM_lammps_solid_R2SCAN = 1.01784817e-02 eV/atom
  SEM_R2SCAN_solid = 1.74214126e-02 eV/atom
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -6.82736986
  R2SCAN_energy_eV_per_atom = -23.73057285
  N_liquid_R2SCAN = 4
  SEM_lammps_liquid_R2SCAN = 4.92276605e-02 eV/atom
  SEM_R2SCAN_liquid = 3.69258519e-02 eV/atom
DH_LMP_raw_R2SCAN = 0.27802475 eV/atom
DH_LMP_R2SCAN = 0.27802475 eV/atom
DH_R2SCAN = 0.10144200 eV/atom
STD_DH_LMP_R2SCAN = 5.02689173e-02 eV/atom
STD_DH_R2SCAN = 4.08292072e-02 eV/atom
COV_DH_R2SCAN_LMP = 1.67195824e-03 (eV/atom)^2
DH_raw_R2SCAN = 0.10144200 eV/atom
MT_R2SCAN = 1093.47300885 K
STD_R2SCAN = 304.19168284 K
=== DFT corrections end ===
Submitted POSCAR 
title
1.
0.000000000 0.000000000 -9.425732000
0.000000000 -9.425732000 0.000000000
-9.425732000 0.000000000 0.000000000
C   N  Er
16 16 32
Cartesian
-7.069299000 -7.069299000 -7.069299000    C
-7.069299000 -9.425732000 -9.425732000    C
-7.069299000 -2.356433000 -7.069299000    C
-7.069299000 -7.069299000 -2.356433000    C
-4.712866000 -7.069299000 -9.425732000    C
-9.425732000 -7.069299000 -9.425732000    C
-4.712866000 -9.425732000 -2.356433000    C
-4.712866000 -2.356433000 -9.425732000    C
-2.356433000 -9.425732000 -4.712866000    C
-2.356433000 -4.712866000 -9.425732000    C
-9.425732000 -9.425732000 -2.356433000    C
-9.425732000 -2.356433000 -9.425732000    C
-7.069299000 -4.712866000 -4.712866000    C
-7.069299000 -2.356433000 -2.356433000    C
-4.712866000 -4.712866000 -2.356433000    C
-9.425732000 -4.712866000 -2.356433000    C
-7.069299000 -9.425732000 -4.712866000    N
-4.712866000 -9.425732000 -7.069299000    N
-9.425732000 -9.425732000 -7.069299000    N
-7.069299000 -4.712866000 -9.425732000    N
-2.356433000 -9.425732000 -9.425732000    N
-4.712866000 -4.712866000 -7.069299000    N
-4.712866000 -7.069299000 -4.712866000    N
-2.356433000 -7.069299000 -7.069299000    N
-2.356433000 -2.356433000 -7.069299000    N
-2.356433000 -7.069299000 -2.356433000    N
-9.425732000 -4.712866000 -7.069299000    N
-9.425732000 -7.069299000 -4.712866000    N
-4.712866000 -2.356433000 -4.712866000    N
-2.356433000 -4.712866000 -4.712866000    N
-2.356433000 -2.356433000 -2.356433000    N
-9.425732000 -2.356433000 -4.712866000    N
-7.069299000 -9.425732000 -7.069299000    Zr
-7.069299000 -7.069299000 -9.425732000    Zr
-4.712866000 -9.425732000 -9.425732000    Zr
-4.712866000 -7.069299000 -7.069299000    Zr
-2.356433000 -9.425732000 -7.069299000    Zr
-2.356433000 -7.069299000 -9.425732000    Zr
-9.425732000 -9.425732000 -9.425732000    Zr
-9.425732000 -7.069299000 -7.069299000    Zr
-7.069299000 -4.712866000 -7.069299000    Zr
-7.069299000 -2.356433000 -9.425732000    Zr
-4.712866000 -4.712866000 -9.425732000    Zr
-4.712866000 -2.356433000 -7.069299000    Zr
-2.356433000 -4.712866000 -7.069299000    Zr
-2.356433000 -2.356433000 -9.425732000    Zr
-9.425732000 -4.712866000 -9.425732000    Zr
-9.425732000 -2.356433000 -7.069299000    Zr
-7.069299000 -9.425732000 -2.356433000    Zr
-7.069299000 -7.069299000 -4.712866000    Zr
-4.712866000 -9.425732000 -4.712866000    Zr
-4.712866000 -7.069299000 -2.356433000    Zr
-2.356433000 -9.425732000 -2.356433000    Zr
-2.356433000 -7.069299000 -4.712866000    Zr
-9.425732000 -9.425732000 -4.712866000    Zr
-9.425732000 -7.069299000 -2.356433000    Zr
-7.069299000 -4.712866000 -2.356433000    Zr
-7.069299000 -2.356433000 -4.712866000    Zr
-4.712866000 -4.712866000 -4.712866000    Zr
-4.712866000 -2.356433000 -2.356433000    Zr
-2.356433000 -4.712866000 -2.356433000    Zr
-2.356433000 -2.356433000 -4.712866000    Zr
-9.425732000 -4.712866000 -4.712866000    Zr
-9.425732000 -2.356433000 -2.356433000    Zr

Returned Output Files

No output files have been received yet.